N-[4-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-fluorophenyl]methanesulfonamide

C14H10F3NO4S — CID 11427935

IUPACN-[4-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-fluorophenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1ccc(-c2ccc3c(c2)OC(F)(F)O3)cc1F
InChIInChI=1S/C14H10F3NO4S/c1-23(19,20)18-11-4-2-8(6-10(11)15)9-3-5-12-13(7-9)22-14(16,17)21-12/h2-7,18H,1H3
InChIKeyXRIAFQPUPCPEFS-UHFFFAOYSA-N
MW345.30 g/mol
LogP3.19
Rot. Bonds3

About N-[4-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-fluorophenyl]methanesulfonamide

N-[4-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-fluorophenyl]methanesulfonamide (PubChem CID 11427935) has the molecular formula C14H10F3NO4S and a molecular weight of 345.30 g/mol. Its IUPAC name is N-[4-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-fluorophenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[4-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-fluorophenyl]methanesulfonamide
PubChem CID11427935
Molecular FormulaC14H10F3NO4S
Molecular Weight345.30 g/mol
Exact Mass345.03
IUPAC NameN-[4-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-fluorophenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1ccc(-c2ccc3c(c2)OC(F)(F)O3)cc1F
InChIInChI=1S/C14H10F3NO4S/c1-23(19,20)18-11-4-2-8(6-10(11)15)9-3-5-12-13(7-9)22-14(16,17)21-12/h2-7,18H,1H3
InChIKeyXRIAFQPUPCPEFS-UHFFFAOYSA-N
XLogP3.19
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.30
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[4-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-fluorophenyl]methanesulfonamide?
The IUPAC name of N-[4-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-fluorophenyl]methanesulfonamide (CID 11427935) is N-[4-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-fluorophenyl]methanesulfonamide.
What is the SMILES notation for N-[4-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-fluorophenyl]methanesulfonamide?
The canonical SMILES for N-[4-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-fluorophenyl]methanesulfonamide is CS(=O)(=O)Nc1ccc(-c2ccc3c(c2)OC(F)(F)O3)cc1F.
What is the InChIKey of N-[4-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-fluorophenyl]methanesulfonamide?
The InChIKey is XRIAFQPUPCPEFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10F3NO4S/c1-23(19,20)18-11-4-2-8(6-10(11)15)9-3-5-12-13(7-9)22-14(16,17)21-12/h2-7,18H,1H3.
What are the key properties of N-[4-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-fluorophenyl]methanesulfonamide?
N-[4-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-fluorophenyl]methanesulfonamide has a molecular weight of 345.30 g/mol, XLogP of 3.19, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-fluorophenyl]methanesulfonamide is sourced from PubChem (CID 11427935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).